3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 729455
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(C(N2CCOCC2)C)CC1)O
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H27N3O4/c1-13(19-8-10-23-11-9-19)14-4-6-20(7-5-14)17(22)3-2-15-12-16(21)18-24-15/h12-14H,2-11H2,1H3,(H,18,21)
• InChIKey: BSHFSKWDVAXKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 5-(3-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.966641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9200404
• LogD (pH = 7.4): -0.40421927
• Log P: -0.39213648
• 摩尔折射率: 91.1125 cm^3
• 极化性: 34.721313 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.09
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5